[Pw_forum] 'etot_conv_thr' and 'forc_conv_thr' in the vc-relax calculation

Shujun Hu hushujun at mail.sdu.edu.cn
Mon Aug 22 17:56:12 CEST 2005


Dear Sbraccia,
Thanks for your reply. I have checked the output file. But something confused me.
At the end of the mail there is the fragment of the output file. At it=4 and the
following iteration i found that criteria for the force has been satisfied
(Default values of etot_conv_thr and forc_conv_thr are used,1.0D-4 and 1.0D-3
respectively, see the input file in the previous mail please). And the total
energy change between it=4 and it=5, about 3.0D-6, is also less than
etot_conv_thr, 1.0D-4. But calculation had not stopped. I do not know why. I would
be appreciating with any reply.

    Best wishes

                              Shujun Hu


!    total energy              =  -317.10168983 ryd
     estimated scf accuracy    <     0.00000049 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00000300    0.00000196    0.00074762
     atom   2 type  2   force =    -0.00000279   -0.00000316   -0.00072266
     atom   3 type  1   force =    -0.00000387   -0.00000137    0.00078596
     atom   4 type  2   force =     0.00000366    0.00000257   -0.00081093

     Total force =     0.001535     Total SCF correction =     0.003535


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.38
  -0.00000309   0.00000004   0.00000000         -0.45      0.01      0.00
   0.00000004  -0.00000314   0.00000000          0.01     -0.46      0.00
   0.00000000   0.00000000   0.00001406          0.00      0.00      2.07

     kinetic stress (kbar)  13772.77     -0.01      0.00
                               -0.01  13772.78      0.00
                                0.00      0.00  13798.59

     local   stress (kbar)    528.38     -0.82      0.02
                               -0.82    529.25      0.06
                                0.02      0.06  -1259.78

     nonloc. stress (kbar)   7200.80      0.00      0.00
                                0.00   7200.80      0.00
                                0.00      0.00   7191.89

     hartree stress (kbar)  17537.79      0.31     -0.01
                                0.31  17537.46     -0.02
                               -0.01     -0.02  18411.82

     exc-cor stress (kbar)  -7171.55      0.00      0.00
                                0.00  -7171.55      0.00
                                0.00      0.00  -7172.26

     corecor stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     ewald   stress (kbar) -31868.64      0.52     -0.01
                                0.52 -31869.20     -0.04
                               -0.01     -0.04 -30968.19

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     Entering Dynamics;  it =     4   time =  0.01452 pico-seconds

  new lattice vectors (alat unit) :
   0.999996051   0.000000090  -0.000000001
  -0.499997948   0.866021846   0.000000000
  -0.000000001  -0.000000001   1.602899272
  new unit-cell volume =    333.8894 (a.u.)^3
  new positions in cryst coord
Zn       0.999981148   0.999980324   1.000155166
O        0.333316157   0.666646051   0.880705428
Zn       0.333324345   0.666651729   0.500100426
O        0.999986986   0.999982887   0.381427318
  new positions in cart coord (alat unit)
Zn       0.499989088   0.866004895   1.603147987
O       -0.000006818   0.577330073   1.411682088
Zn      -0.000001469   0.577334991   0.801610609
O        0.499993645   0.866007115   0.611389569

     Ekin =     0.00001553 Ryd   T =    0.2 K  Etot =  -317.10167430

     NEW-OLD atomic charge density approx. for the potential
  NEW K-POINTS
   0.0000000   0.0000000   0.0000000   0.0312500
   0.0000000   0.0000000   0.1559674   0.0625000
   0.0000000   0.0000000  -0.3119348   0.0312500
   0.0000000   0.2886763   0.0000000   0.0625000
   0.0000000   0.2886763   0.1559674   0.0625000
   0.0000000   0.2886763  -0.3119348   0.0625000
   0.0000000   0.2886763  -0.1559674   0.0625000
   0.0000001  -0.5773526   0.0000000   0.0312500
   0.0000001  -0.5773526   0.1559674   0.0625000
   0.0000001  -0.5773526  -0.3119348   0.0312500
   0.2500010   0.1443381   0.0000000   0.0625000
   0.2500010   0.1443381   0.1559674   0.0625000
   0.2500010   0.1443381  -0.3119348   0.0625000
   0.2500010   0.1443381  -0.1559674   0.0625000
   0.2500009   0.4330144   0.0000000   0.0625000
   0.2500009   0.4330144   0.1559674   0.0625000
   0.2500009   0.4330144  -0.3119348   0.0625000
   0.2500009   0.4330144  -0.1559674   0.0625000
   0.2500010  -0.4330145   0.0000000   0.0625000
   0.2500010  -0.4330145   0.1559674   0.0625000
   0.2500010  -0.4330145  -0.3119348   0.0625000
   0.2500010  -0.4330145  -0.1559674   0.0625000
   0.2500010  -0.1443382   0.0000000   0.0625000
   0.2500010  -0.1443382   0.1559674   0.0625000
   0.2500010  -0.1443382  -0.3119348   0.0625000
   0.2500010  -0.1443382  -0.1559674   0.0625000
  -0.5000019  -0.2886763   0.0000000   0.0312500
  -0.5000019  -0.2886763   0.1559674   0.0625000
  -0.5000019  -0.2886763  -0.3119348   0.0312500
  -0.5000020   0.0000000   0.0000000   0.0625000
  -0.5000020   0.0000000   0.1559674   0.0625000
  -0.5000020   0.0000000  -0.3119348   0.0625000
  -0.5000020   0.0000000  -0.1559674   0.0625000
  -0.5000019  -0.8660289   0.0000000   0.0312500
  -0.5000019  -0.8660289   0.1559674   0.0625000
  -0.5000019  -0.8660289  -0.3119348   0.0312500

     extrapolated charge =  36.00001

     extrapolated charge renormalised to   36.00000


     total cpu time spent up to now is    399.75 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  1.00E-05,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization (with overlap)
     ethr =  3.36E-07,  avg # of iterations =  1.3

     total cpu time spent up to now is    432.02 secs

     total energy              =  -317.10168813 ryd
     estimated scf accuracy    <     0.00001202 ryd

     iteration #  2     ecut=    40.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  3.34E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    453.72 secs

     total energy              =  -317.10167292 ryd
     estimated scf accuracy    <     0.00003539 ryd

     iteration #  3     ecut=    40.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  3.34E-08,  avg # of iterations =  3.3

     total cpu time spent up to now is    473.92 secs

     End of self-consistent calculation

!    total energy              =  -317.10169632 ryd
     estimated scf accuracy    <     0.00000022 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):

     atom   1 type  1   force =     0.00000192    0.00000061    0.00050028
     atom   2 type  2   force =    -0.00000183   -0.00000065   -0.00013547
     atom   3 type  1   force =    -0.00000185   -0.00000067    0.00040804
     atom   4 type  2   force =     0.00000176    0.00000072   -0.00077286

     Total force =     0.001016     Total SCF correction =     0.003270


     entering subroutine stress ...

          total   stress  (ryd/bohr**3)                  (kbar)     P=    0.08
  -0.00000935   0.00000001   0.00000000         -1.37      0.00      0.00
   0.00000001  -0.00000934  -0.00000001          0.00     -1.37      0.00
   0.00000000  -0.00000001   0.00002027          0.00      0.00      2.98

     kinetic stress (kbar)  13773.45     -0.01      0.00
                               -0.01  13773.46      0.00
                                0.00      0.00  13797.15

     local   stress (kbar)    580.94     -0.44      0.03
                               -0.44    581.17      0.12
                                0.03      0.12  -1364.20

     nonloc. stress (kbar)   7200.16      0.00      0.00
                                0.00   7200.16      0.00
                                0.00      0.00   7192.33

     hartree stress (kbar)  17518.70      0.17     -0.01
                                0.17  17518.61     -0.04
                               -0.01     -0.04  18449.76

     exc-cor stress (kbar)  -7171.62      0.00      0.00
                                0.00  -7171.62      0.00
                                0.00      0.00  -7172.13

     corecor stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00

     ewald   stress (kbar) -31903.00      0.28     -0.02
                                0.28 -31903.15     -0.08
                               -0.02     -0.08 -30899.93

     hubbard stress (kbar)      0.00      0.00      0.00
                                0.00      0.00      0.00
                                0.00      0.00      0.00



     Entering Dynamics;  it =     5   time =  0.01936 pico-seconds

  new lattice vectors (alat unit) :
   0.999993079   0.000000125  -0.000000001
  -0.499996431   0.866019221  -0.000000001
  -0.000000002  -0.000000003   1.602908228
  new unit-cell volume =    333.8893 (a.u.)^3
  new positions in cryst coord
Zn       0.999981747   0.999980505   1.000238139
O        0.333306320   0.666642723   0.880334185
Zn       0.333323608   0.666651475   0.500184628
O        0.999988338   0.999983382   0.381115449
  new positions in cart coord (alat unit)
Zn       0.499988141   0.866002459   1.603289941
O       -0.000014971   0.577325450   1.411094908
Zn      -0.000002058   0.577333031   0.801750055
O        0.499993294   0.866004954   0.610893087

     Ekin =     0.00001990 Ryd   T =    0.2 K  Etot =  -317.10167642

     NEW-OLD atomic charge density approx. for the potential
  NEW K-POINTS
   0.0000000   0.0000000   0.0000000   0.0312500
   0.0000000   0.0000000   0.1559665   0.0625000
   0.0000000   0.0000000  -0.3119330   0.0312500
   0.0000000   0.2886772   0.0000000   0.0625000
   0.0000000   0.2886772   0.1559665   0.0625000
   0.0000000   0.2886772  -0.3119330   0.0625000
   0.0000000   0.2886772  -0.1559665   0.0625000
   0.0000001  -0.5773543   0.0000000   0.0312500
   0.0000001  -0.5773543   0.1559665   0.0625000
   0.0000001  -0.5773543  -0.3119330   0.0312500
   0.2500017   0.1443386   0.0000000   0.0625000
   0.2500017   0.1443386   0.1559665   0.0625000
   0.2500017   0.1443386  -0.3119330   0.0625000
   0.2500017   0.1443386  -0.1559665   0.0625000
   0.2500017   0.4330157   0.0000000   0.0625000
   0.2500017   0.4330157   0.1559665   0.0625000
   0.2500017   0.4330157  -0.3119330   0.0625000
   0.2500017   0.4330157  -0.1559665   0.0625000
   0.2500018  -0.4330158   0.0000000   0.0625000
   0.2500018  -0.4330158   0.1559665   0.0625000
   0.2500018  -0.4330158  -0.3119330   0.0625000
   0.2500018  -0.4330158  -0.1559665   0.0625000
   0.2500017  -0.1443386   0.0000000   0.0625000
   0.2500017  -0.1443386   0.1559665   0.0625000
   0.2500017  -0.1443386  -0.3119330   0.0625000
   0.2500017  -0.1443386  -0.1559665   0.0625000
  -0.5000034  -0.2886771   0.0000000   0.0312500
  -0.5000034  -0.2886771   0.1559665   0.0625000
  -0.5000034  -0.2886771  -0.3119330   0.0312500
  -0.5000035   0.0000001   0.0000000   0.0625000
  -0.5000035   0.0000001   0.1559665   0.0625000
  -0.5000035   0.0000001  -0.3119330   0.0625000
  -0.5000035   0.0000001  -0.1559665   0.0625000
  -0.5000034  -0.8660315   0.0000000   0.0312500
  -0.5000034  -0.8660315   0.1559665   0.0625000
  -0.5000034  -0.8660315  -0.3119330   0.0312500

     extrapolated charge =  35.99999

     extrapolated charge renormalised to   36.00000


     total cpu time spent up to now is    487.62 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 ryd     beta=0.70
     Davidson diagonalization (with overlap)
     ethr =  1.00E-05,  avg # of iterations =  2.0




------------------------------

-- 
Shujun Hu                 e-mail:  hushujun at 163.com
Shandong university         Phone:   +86/0531-88375097
Jinan, Shandong Province, China, 250100



More information about the Pw_forum mailing list